cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane

C28H30F4N4O4 — CID 159353995

IUPACcis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane
SMILESC.Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4F)c3c2)n1
InChIInChI=1S/C27H26F4N4O4.CH4/c1-34-11-10-17(33-34)15-38-18-8-9-23-24(13-18)35(25(32-23)20-4-2-3-5-21(20)26(36)37)14-16-6-7-19(12-22(16)28)39-27(29,30)31;/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37);1H4/t20-,21+;/m1./s1
InChIKeyLHRKNSPWUGYRSN-BHDTVMLSSA-N
MW562.56 g/mol
LogP6.43
Rot. Bonds8

About cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane

cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane (PubChem CID 159353995) has the molecular formula C28H30F4N4O4 and a molecular weight of 562.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane
PubChem CID159353995
Molecular FormulaC28H30F4N4O4
Molecular Weight562.56 g/mol
Exact Mass562.22
IUPAC Namecis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane
SMILESC.Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4F)c3c2)n1
InChIInChI=1S/C27H26F4N4O4.CH4/c1-34-11-10-17(33-34)15-38-18-8-9-23-24(13-18)35(25(32-23)20-4-2-3-5-21(20)26(36)37)14-16-6-7-19(12-22(16)28)39-27(29,30)31;/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37);1H4/t20-,21+;/m1./s1
InChIKeyLHRKNSPWUGYRSN-BHDTVMLSSA-N
XLogP6.43
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane?
The IUPAC name of cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane (CID 159353995) is cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane.
What is the SMILES notation for cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane?
The canonical SMILES for cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane is C.Cn1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4F)c3c2)n1.
What is the InChIKey of cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane?
The InChIKey is LHRKNSPWUGYRSN-BHDTVMLSSA-N. The full InChI is InChI=1S/C27H26F4N4O4.CH4/c1-34-11-10-17(33-34)15-38-18-8-9-23-24(13-18)35(25(32-23)20-4-2-3-5-21(20)26(36)37)14-16-6-7-19(12-22(16)28)39-27(29,30)31;/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37);1H4/t20-,21+;/m1./s1.
What are the key properties of cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane?
cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane has a molecular weight of 562.56 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid;methane is sourced from PubChem (CID 159353995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).